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"energy_uncorrected": -171.70359786,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.996073,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.728000Z",
"spacegroup": 193
},
{
"id": "mp-1198195",
"created_at": "2022-09-04T14:45:02.675525Z",
"structure_string": "Tm20 Ir12\n1.0\n10.741687 0.000000 0.000000\n0.000000 10.741687 0.000000\n0.000000 0.000000 6.306858\nTm Ir\n20 12\ndirect\n0.291095 0.087795 0.377294 Tm\n0.291095 0.912205 0.877294 Tm\n0.708905 0.087795 0.877294 Tm\n0.708905 0.912205 0.377294 Tm\n0.587795 0.791095 0.877294 Tm\n0.587795 0.208905 0.377294 Tm\n0.412205 0.791095 0.377294 Tm\n0.412205 0.208905 0.877294 Tm\n0.208905 0.412205 0.622706 Tm\n0.208905 0.587795 0.122706 Tm\n0.791095 0.412205 0.122706 Tm\n0.791095 0.587795 0.622706 Tm\n0.912205 0.708905 0.122706 Tm\n0.912205 0.291095 0.622706 Tm\n0.087795 0.708905 0.622706 Tm\n0.087795 0.291095 0.122706 Tm\n0.000000 0.000000 0.500000 Tm\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.000000 Tm\n0.500000 0.500000 0.500000 Tm\n0.846366 0.153634 0.250000 Ir\n0.846366 0.846366 0.750000 Ir\n0.153634 0.153634 0.750000 Ir\n0.153634 0.846366 0.250000 Ir\n0.653634 0.346366 0.750000 Ir\n0.653634 0.653634 0.250000 Ir\n0.346366 0.346366 0.250000 Ir\n0.346366 0.653634 0.750000 Ir\n0.500000 0.000000 0.120966 Ir\n0.500000 0.000000 0.620966 Ir\n0.000000 0.500000 0.879034 Ir\n0.000000 0.500000 0.379034 Ir\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Tm",
"Ir"
],
"chemical_system": "Ir-Tm",
"density": 12.973093337652838,
"density_atomic": 0.043973591600277896,
"volume": 727.7094918896225,
"volume_molar": 13.69490310171058,
"formula_full": "Tm20 Ir12",
"formula_reduced": "Tm5Ir3",
"formula_anonymous": "A3B5",
"energy": -223.84115741,
"energy_per_atom": -6.9950361690625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.84115741,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046928,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.074000Z",
"spacegroup": 130
}
]
}